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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:35:33 UTC

Update Date

2021-09-26 23:15:02 UTC

HMDB ID

HMDB0258262

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Setiptiline

Description

Setiptiline, also known as MO 8282 or org-8282, belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Setiptiline is a drug which is used for the treatment of depression [a19792]. Based on a literature review a significant number of articles have been published on Setiptiline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Setiptiline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Setiptiline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0258262
     RDKit          3D
Setiptiline
 39 42  0  0  0  0  0  0  0  0999 V2000
    4.1336   -0.4162    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -0.2035   -0.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -1.1971   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -1.9057   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -0.8243   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.4519   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    0.9135   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    1.5757    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    2.7621    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    3.9617    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    3.9842    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    2.8320    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    1.6153   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    0.5678   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -0.7856   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -1.5216    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -2.8385    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -3.4496    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -2.7121    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.3911    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.0991   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -0.0214    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.4894    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.8922   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.7695   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.3158    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -2.6303   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.1890    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    1.6496   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.7919    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    4.8569    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    4.9414    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.8478    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.8254    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.6486   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.0483    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -3.4437    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -4.4815    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -3.1765    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 13  8  1  0
 20 15  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END


  Mrv1572011121511072D          

 20 23  0  0  0  0            999 V2000
   -0.4571    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258262

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3

> <INCHI_KEY>
GVPIXRLYKVFFMK-UHFFFAOYSA-N

> <FORMULA>
C19H19N

> <MOLECULAR_WEIGHT>
261.368

> <EXACT_MASS>
261.151749616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.491276869794092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-4-azatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),2(7),8,10,12,15,17-heptaene

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.9848667669999998

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.442712035072722

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.52590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
setiptiline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258262
     RDKit          3D
Setiptiline
 39 42  0  0  0  0  0  0  0  0999 V2000
    4.1336   -0.4162    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -0.2035   -0.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -1.1971   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -1.9057   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -0.8243   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.4519   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    0.9135   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    1.5757    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    2.7621    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    3.9617    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    3.9842    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    2.8320    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    1.6153   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    0.5678   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -0.7856   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -1.5216    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -2.8385    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -3.4496    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -2.7121    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.3911    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.0991   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -0.0214    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.4894    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.8922   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.7695   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.3158    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -2.6303   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.1890    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    1.6496   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.7919    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    4.8569    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    4.9414    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.8478    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.8254    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.6486   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.0483    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -3.4437    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -4.4815    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -3.1765    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 13  8  1  0
 20 15  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 12-NOV-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-15         0                                  
HETATM    1  C   UNK     0      -0.853   0.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.784   1.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.396   2.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   3.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.698   0.077   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.396   2.793   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.707   1.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.483   3.879   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.957   3.491   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.344   1.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.258   0.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.181   0.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.344   1.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.034   3.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.560   3.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.629  -1.241   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.853  -2.560   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.698  -2.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.474  -1.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.707  -3.879   0.000  0.00  0.00           C+0
CONECT    1    5    2   16                                                  
CONECT    2    3    1   11                                                  
CONECT    3    4    2    8                                                  
CONECT    4    3    6                                                       
CONECT    5    1    7   19                                                  
CONECT    6    4    7   15                                                  
CONECT    7    5    6   12                                                  
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    6                                                       
CONECT   16    1   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    5                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0258262
HETATM    1  C1  UNL     1       4.134  -0.416   0.241  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.989  -0.204  -0.533  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.473  -1.197  -1.338  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.353  -1.906  -0.536  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.405  -0.824  -0.179  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.752   0.452  -0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.156   0.914  -0.164  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.202   1.576   0.032  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.433   2.762   0.329  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.242   3.962   0.518  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.603   3.984   0.406  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.255   2.832   0.114  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.576   1.615  -0.078  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.548   0.568  -0.389  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.168  -0.786  -0.013  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.323  -1.522   0.279  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.239  -2.838   0.648  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.003  -3.450   0.733  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.889  -2.712   0.444  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.923  -1.391   0.071  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.004   0.099  -0.220  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.082  -0.021   1.291  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.417  -1.489   0.333  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.256  -1.892  -1.641  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.991  -0.769  -2.252  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.907  -2.316   0.318  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.969  -2.630  -1.257  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.555   1.189   0.835  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.359   1.650  -0.970  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.483   2.792   0.423  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.325   4.857   0.749  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.120   4.941   0.559  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.340   2.848   0.025  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.498   0.825   0.177  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.883   0.649  -1.460  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.301  -1.048   0.214  1.00  0.00           H  
HETATM   37  H17 UNL     1      -4.123  -3.444   0.883  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.884  -4.481   1.018  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.079  -3.176   0.503  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    7
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6    6   20
CONECT    6    7    8
CONECT    7   28   29
CONECT    8    9    9   13
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14
CONECT   14   15   34   35
CONECT   15   16   16   20
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   39
END

HMDB0258262
     RDKit          3D
Setiptiline
 39 42  0  0  0  0  0  0  0  0999 V2000
    4.1336   -0.4162    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -0.2035   -0.5329 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -1.1971   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -1.9057   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -0.8243   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.4519   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    0.9135   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    1.5757    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    2.7621    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    3.9617    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    3.9842    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    2.8320    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    1.6153   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    0.5678   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -0.7856   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -1.5216    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -2.8385    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -3.4496    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -2.7121    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.3911    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0043    0.0991   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818   -0.0214    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -1.4894    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.8922   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.7695   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.3158    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -2.6303   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    1.1890    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    1.6496   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.7919    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    4.8569    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    4.9414    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.8478    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.8254    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.6486   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.0483    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -3.4437    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -4.4815    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -3.1765    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7  2  1  0
 13  8  1  0
 20 15  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,4,9-Tetrahydro-2-methyl-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine	ChEBI
MO 8282	ChEBI
MO-8282	ChEBI
Org 8282	ChEBI
Org-8282	ChEBI
Setiptilina	ChEBI
Setiptilinum	ChEBI
Teciptilline	ChEBI
Setiptiline maleate	ChEMBL
Setiptiline maleic acid	Generator
13b,4a-Carba-mianserin	MeSH
1,2,3,4-tetrahydro-2-Methyl-9H-dibenzo(3,4-6,7)cyclohepta(1,2-C)pyridine	MeSH

Chemical Formula

C₁₉H₁₉N

Average Molecular Weight

261.368

Monoisotopic Molecular Weight

261.151749616

IUPAC Name

4-methyl-4-azatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),2(7),8,10,12,15,17-heptaene

Traditional Name

setiptiline

CAS Registry Number

Not Available

SMILES

CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21

InChI Identifier

InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3

InChI Key

GVPIXRLYKVFFMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.96	ALOGPS
logP	3.98	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	7.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.53 m³·mol⁻¹	ChemAxon
Polarizability	30.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	192.752	30932474
DeepCCS	[M+Na]+	168.316	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	157.9	32859911
AllCCS	[M+NH4]+	165.2	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	169.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Setiptiline	CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21	3420.8	Standard polar	33892256
Setiptiline	CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21	2261.9	Standard non polar	33892256
Setiptiline	CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21	2239.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Setiptiline GC-MS (Non-derivatized) - 70eV, Positive	splash10-015a-0090000000-f633ed7e8d4fd256ccbd	2017-09-07	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Setiptiline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setiptiline 10V, Positive-QTOF	splash10-03di-0090000000-f9b336eede2f9005fbb3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setiptiline 20V, Positive-QTOF	splash10-03di-0090000000-bc8b0f1676c08b5b20e2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setiptiline 40V, Positive-QTOF	splash10-014i-2290000000-571f5f2ddd483205e0c4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setiptiline 10V, Negative-QTOF	splash10-03di-0090000000-e8413ec9373c28ac4048	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setiptiline 20V, Negative-QTOF	splash10-03di-0090000000-ea6393dd7dbef48cf166	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Setiptiline 40V, Negative-QTOF	splash10-000x-3190000000-cabb8c7bfd921f9d8631	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09304

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Setiptiline

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

135076

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Setiptiline (HMDB0258262)

MOL for HMDB0258262 (Setiptiline)

3D MOL for HMDB0258262 (Setiptiline)

3D SDF for HMDB0258262 (Setiptiline)

3D-SDF for HMDB0258262 (Setiptiline)

PDB for HMDB0258262 (Setiptiline)

3D PDB for HMDB0258262 (Setiptiline)

SMILES for HMDB0258262 (Setiptiline)

INCHI for HMDB0258262 (Setiptiline)

Structure for HMDB0258262 (Setiptiline)

3D Structure for HMDB0258262 (Setiptiline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra